4-ethyl-6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-2-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]pyridazin-3-one;propane

C30H33F3N4O2 — CID 143462952

IUPAC4-ethyl-6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-2-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]pyridazin-3-one;propane
SMILESCCC.CCc1cc(-c2cc(C)cc(-c3cnco3)c2)nn(-c2cc(N3CCCC3)ccc2C(F)(F)F)c1=O
InChIInChI=1S/C27H25F3N4O2.C3H8/c1-3-18-13-23(19-10-17(2)11-20(12-19)25-15-31-16-36-25)32-34(26(18)35)24-14-21(33-8-4-5-9-33)6-7-22(24)27(28,29)30;1-3-2/h6-7,10-16H,3-5,8-9H2,1-2H3;3H2,1-2H3
InChIKeyOZOFSJXWNWDDPP-UHFFFAOYSA-N
MW538.61 g/mol
LogP7.46
Rot. Bonds5

About 4-ethyl-6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-2-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]pyridazin-3-one;propane

4-ethyl-6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-2-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]pyridazin-3-one;propane (PubChem CID 143462952) has the molecular formula C30H33F3N4O2 and a molecular weight of 538.61 g/mol. Its IUPAC name is 4-ethyl-6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-2-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]pyridazin-3-one;propane.

Molecular Properties

Compound Name4-ethyl-6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-2-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]pyridazin-3-one;propane
PubChem CID143462952
Molecular FormulaC30H33F3N4O2
Molecular Weight538.61 g/mol
Exact Mass538.26
IUPAC Name4-ethyl-6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-2-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]pyridazin-3-one;propane
SMILESCCC.CCc1cc(-c2cc(C)cc(-c3cnco3)c2)nn(-c2cc(N3CCCC3)ccc2C(F)(F)F)c1=O
InChIInChI=1S/C27H25F3N4O2.C3H8/c1-3-18-13-23(19-10-17(2)11-20(12-19)25-15-31-16-36-25)32-34(26(18)35)24-14-21(33-8-4-5-9-33)6-7-22(24)27(28,29)30;1-3-2/h6-7,10-16H,3-5,8-9H2,1-2H3;3H2,1-2H3
InChIKeyOZOFSJXWNWDDPP-UHFFFAOYSA-N
XLogP7.46
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.61
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-methyl-6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-2-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]pyridazin-3-one
CID 143463222
6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-4-piperidin-1-yl-2-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]pyridazin-3-one
CID 143463062
3-methyl-5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-7-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-one
CID 143463168
4-(ethylamino)-2-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyridazin-3-one
CID 44512245
2-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-4-(propan-2-ylamino)pyridazin-3-one
CID 69162514
3-(ethylamino)-5-[3-ethyl-5-(1,3-oxazol-5-yl)phenyl]-1-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]pyridin-2-one
CID 143463170
7-[5-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyrido[2,3-d]pyridazin-8-one
CID 69162380
4-(3,5-dimethylphenyl)-6-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-pyrrolo[2,3-d]pyridazin-7-one
CID 143463387
1-ethyl-4-(5-methoxy-3-pyridinyl)-6-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[2,3-d]pyridazin-7-one
CID 143463249
1-[3-[(Z)-1-hydroxy-2-(iodoamino)ethenyl]-5-methylphenyl]-6,6-dimethyl-3-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]-5,7-dihydrocyclopenta[d]pyridazin-4-one
CID 89246568
5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-7-(2-methylsulfonyl-5-piperazin-1-ylphenyl)pyrido[2,3-d]pyridazin-8-one
CID 69161621
1-[3-(1,3-oxazol-5-yl)-5-(trifluoromethyl)phenyl]piperidin-4-one
CID 118862382

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-2-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]pyridazin-3-one;propane?
The IUPAC name of 4-ethyl-6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-2-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]pyridazin-3-one;propane (CID 143462952) is 4-ethyl-6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-2-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]pyridazin-3-one;propane.
What is the SMILES notation for 4-ethyl-6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-2-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]pyridazin-3-one;propane?
The canonical SMILES for 4-ethyl-6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-2-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]pyridazin-3-one;propane is CCC.CCc1cc(-c2cc(C)cc(-c3cnco3)c2)nn(-c2cc(N3CCCC3)ccc2C(F)(F)F)c1=O.
What is the InChIKey of 4-ethyl-6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-2-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]pyridazin-3-one;propane?
The InChIKey is OZOFSJXWNWDDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4O2.C3H8/c1-3-18-13-23(19-10-17(2)11-20(12-19)25-15-31-16-36-25)32-34(26(18)35)24-14-21(33-8-4-5-9-33)6-7-22(24)27(28,29)30;1-3-2/h6-7,10-16H,3-5,8-9H2,1-2H3;3H2,1-2H3.
What are the key properties of 4-ethyl-6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-2-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]pyridazin-3-one;propane?
4-ethyl-6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-2-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]pyridazin-3-one;propane has a molecular weight of 538.61 g/mol, XLogP of 7.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-2-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]pyridazin-3-one;propane is sourced from PubChem (CID 143462952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).